#------------------------------------------------------------------------------
#$Date: 2017-11-26 04:31:57 +0100 (dom 26 de nov de 2017) $
#$Revision: 203582 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/00/4000044.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4000044
loop_
_publ_author_name
'Yamada, Jun-ichi'
'Oka, Rika'
'Mangetsu, Takashi'
'Akutsu, Hiroki'
'Nakatsuji, Shin'ichi'
'Nishikawa, Hiroyuki'
'Ikemoto, Isao'
'Kikuchi, Koichi'
_publ_section_title
;
 Tetrathiafulvalene Derivatives Linking a Dichalcogenolane Ring through the
 σ-Bond: New Donor Components for Organic Metals
;
_journal_coden_ASTM              CMATEX
_journal_issue                   5
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1770
_journal_page_last               1777
_journal_paper_doi               10.1021/cm000842x
_journal_volume                  13
_journal_year                    2001
_chemical_formula_moiety         'C12 H10 O S9 '
_chemical_formula_sum            'C12 H10 O S9'
_chemical_formula_weight         458.75
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.79(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.593(11)
_cell_length_b                   9.663(3)
_cell_length_c                   10.159(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      14.6
_cell_volume                     1764.7(12)
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       theta/2theta
_diffrn_orient_matrix_UB_11      -0.02698
_diffrn_orient_matrix_UB_12      -0.09046
_diffrn_orient_matrix_UB_13      -0.01413
_diffrn_orient_matrix_UB_21      0.04792
_diffrn_orient_matrix_UB_22      -0.04980
_diffrn_orient_matrix_UB_23      0.03849
_diffrn_orient_matrix_UB_31      -0.00837
_diffrn_orient_matrix_UB_32      0.00691
_diffrn_orient_matrix_UB_33      0.09319
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.14099
_diffrn_reflns_av_sigmaI/netI    0.242
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5712
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         29.61
_diffrn_standards_decay_%        -1.55
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.125
_exptl_absorpt_correction_type   PSI
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             936.00
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.05
_reflns_number_gt                1427
_reflns_number_total             5693
_reflns_threshold_expression     I>3.00σ(I)
_cod_original_sg_symbol_H-M      'P 21/a     '
_cod_original_formula_sum        'C12 H10 O S9 '
_cod_database_code               4000044
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'1/2-x,1/2+y,   -z'
'   -x,   -y,   -z'
'1/2+x,1/2-y,   +z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_refinement_flags
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
S(1) 1.1390(2) -0.6258(3) 1.4311(4) 0.0643(10) 1.000 . Uani d ?
S(2) 1.2445(2) -0.4006(3) 1.6509(4) 0.0605(10) 1.000 . Uani d ?
S(3) 1.0294(2) -0.3913(3) 1.3561(3) 0.0494(9) 1.000 . Uani d ?
S(4) 1.1218(2) -0.1995(3) 1.5514(3) 0.0460(9) 1.000 . Uani d ?
S(5) 0.9372(2) -0.1313(3) 1.1934(3) 0.0466(8) 1.000 . Uani d ?
S(6) 1.0429(2) 0.0633(3) 1.3683(3) 0.0398(8) 1.000 . Uani d ?
S(7) 0.8981(2) 0.0865(3) 0.9658(3) 0.0468(9) 1.000 . Uani d ?
S(8) 1.0059(2) 0.2832(3) 1.1391(3) 0.0496(9) 1.000 . Uani d ?
S(9) 0.8799(2) 0.5229(4) 1.0644(5) 0.0824(13) 1.000 . Uani d ?
O(1) 0.7812(4) 0.3389(6) 0.9257(8) 0.038(2) 1.000 . Uani d ?
C(1) 1.1820(7) -0.6614(12) 1.607(1) 0.078(4) 1.000 . Uani d ?
C(2) 1.2449(6) -0.5808(12) 1.669(1) 0.061(4) 1.000 . Uani d ?
C(3) 1.1177(6) -0.4551(11) 1.4512(12) 0.043(3) 1.000 . Uani d ?
C(4) 1.1585(6) -0.3615(9) 1.5381(12) 0.049(3) 1.000 . Uani d ?
C(5) 1.0529(5) -0.2184(10) 1.4008(11) 0.035(3) 1.000 . Uani d ?
C(6) 1.0182(5) -0.1092(10) 1.3333(11) 0.030(3) 1.000 . Uani d ?
C(7) 0.9462(6) 0.0385(10) 1.1323(11) 0.037(3) 1.000 . Uani d ?
C(8) 0.9905(5) 0.1237(9) 1.2058(11) 0.033(3) 1.000 . Uani d ?
C(9) 0.9212(6) 0.2711(11) 1.0044(11) 0.040(3) 1.000 . Uani d ?
C(10) 0.8531(6) 0.3476(13) 1.0416(13) 0.057(4) 1.000 . Uani d ?
C(11) 0.7759(10) 0.449(3) 0.862(2) 0.173(10) 1.000 . Uani d ?
C(12) 0.8092(8) 0.5746(12) 0.928(2) 0.090(5) 1.000 . Uani d ?
H(1) 1.1937 -0.7679 1.6186 0.051 1.000 . Uiso c ?
H(1) 1.1411 -0.6439 1.6636 0.051 1.000 . Uiso c ?
H(2) 1.2615 -0.6037 1.7735 0.051 1.000 . Uiso c ?
H(2) 1.2887 -0.6194 1.6285 0.051 1.000 . Uiso c ?
H(9) 0.9306 0.3207 0.9182 0.051 1.000 . Uiso c ?
H(10) 0.8411 0.3002 1.1275 0.051 1.000 . Uiso c ?
H(11) 0.7185 0.4801 0.8132 0.051 1.000 . Uiso c ?
H(11) 0.7985 0.4443 0.7720 0.051 1.000 . Uiso c ?
H(12) 0.8306 0.6431 0.8672 0.051 1.000 . Uiso c ?
H(12) 0.7700 0.6328 0.9647 0.051 1.000 . Uiso c ?
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 48 0.002 0.002
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
H 0 40 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
O 0 4 0.008 0.006
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
S 0 36 0.110 0.124
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
